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Glecaprevir - 10mM in DMSO, high purity , CAS No.1365970-03-1, Hepatitis C virus serine protease, NS3/NS4A inhibitor

COA

Grade & Purity:

Moligand™

10mM in DMSO

Cas Number: 1365970-03-1
Molecular Weight: 838.87
PubChem CID: 66828839

In stock

Item Number

G421392

Grouped product items
SKU	Size	Availability	Price	Qty
G421392-1ml	1ml	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$241.90

HCV Protease Inhibitors

View related series

Amino Acid/Protein Metabolism (1836) Compound libraries (12325) Virus (1811)

Basic Description

Synonyms	Glecaprevir \| ABT-493 \| Glecaprevir [USAN] \| 1365970-03-1 \| A-1282576.0 \| K6BUU8J72P \| A-1282576 \| A-12825760 \| 1365970-03-1 (free) \| ABT 493 \| (3aR,7S,10S,12R,21E,24aR)-7-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-{[(1-methylcyclopropyl)sulfonyl]carbamoyl}cyclopropyl]-20,20
Specifications & Purity	Moligand™, 10mM in DMSO
Biochemical and Physiological Mechanisms	Glecaprevir is a hepatitis C virus (HCV) nonstructural (NS) protein 3/4A protease inhibitor that targets the the viral RNA replication. It displays IC50 values ranging from 3.5 to 11.3 nM for clinical isolates of HCV genotypes 1a, 1b, 2a, 2b, 3a, 4a, 5a,
Storage Temp	Store at -80°C
Shipped In	Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available.
Grade	Moligand™
Action Type	INHIBITOR
Mechanism of action	Hepatitis C virus serine protease, NS3/NS4A inhibitor
Product Description	Information Glecaprevir Glecaprevir is a hepatitis C virus (HCV) nonstructural (NS) protein 3/4A protease inhibitor that targets the the viral RNA replication. It displays IC50 values ranging from 3.5 to 11.3 nM for clinical isolates of HCV genotypes 1a, 1b, 2a, 2b, 3a, 4a, 5a, and 6a.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organic acids and derivatives
  - Class Carboxylic acids and derivatives
    - Subclass Amino acids, peptides, and analogues
      - Level5 Peptides
        Level6 Cyclic peptides

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Amino acids, peptides, and analogues
Intermediate Tree Nodes	Peptides
Direct Parent	Cyclic peptides
Alternative Parents	Macrolactams N-acyl-alpha amino acids and derivatives Alpha amino acid amides Quinoxalines Pyrrolidinecarboxamides Alkyl aryl ethers Pyrazines Benzenoids Cyclopropanecarboxylic acids and derivatives Tertiary carboxylic acid amides Aminosulfonyl compounds Carbamate esters Organosulfonic acids and derivatives Heteroaromatic compounds Secondary carboxylic acid amides Lactams Azacyclic compounds Dialkyl ethers Oxacyclic compounds Hydrocarbon derivatives Alkyl fluorides Carbonyl compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Organofluorides
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Cyclic alpha peptide - Macrolactam - N-acyl-alpha amino acid or derivatives - Alpha-amino acid amide - Diazanaphthalene - Alpha-amino acid or derivatives - Quinoxaline - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-2-carboxamide - Alkyl aryl ether - Cyclopropanecarboxylic acid or derivatives - Pyrazine - Benzenoid - Heteroaromatic compound - Aminosulfonyl compound - Pyrrolidine - Carbamic acid ester - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Sulfonyl - Tertiary carboxylic acid amide - Carboxamide group - Secondary carboxylic acid amide - Lactam - Organoheterocyclic compound - Azacycle - Dialkyl ether - Ether - Oxacycle - Organosulfur compound - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Alkyl fluoride - Alkyl halide - Organic oxygen compound - Organooxygen compound - Organopnictogen compound - Carbonyl group - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as cyclic peptides. These are compounds containing a cyclic moiety bearing a peptide backbone.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Product Properties

ALogP	3.746
hba_count	11
HBD Count	3
Rotatable Bond	7

Associated Targets(non-human)

Hepatitis C virus (23859 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	(1R,14E,18R,22R,26S,29S)-26-tert-butyl-N-[(1R,2R)-2-(difluoromethyl)-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-13,13-difluoro-24,27-dioxo-2,17,23-trioxa-4,11,25,28-tetrazapentacyclo[26.2.1.03,12.05,10.018,22]hentriaconta-3,5,7,9,11,14-hexaene-29-carboxamide
INCHI	InChI=1S/C38H46F4N6O9S/c1-35(2,3)28-32(50)48-19-20(17-24(48)30(49)46-37(18-21(37)29(39)40)33(51)47-58(53,54)36(4)14-15-36)56-31-27(43-22-9-5-6-10-23(22)44-31)38(41,42)13-8-16-55-25-11-7-12-26(25)57-34(52)45-28/h5-6,8-10,13,20-21,24-26,28-29H,7,11-12,14-19H2,1-4H3,(H,45,52)(H,46,49)(H,47,51)/b13-8+/t20-,21+,24+,25-,26-,28-,37-/m1/s1
InChIKey	MLSQGNCUYAMAHD-ITNVBOSISA-N
Smiles	CC1(CC1)S(=O)(=O)NC(=O)C2(CC2C(F)F)NC(=O)C3CC4CN3C(=O)C(NC(=O)OC5CCCC5OCC=CC(C6=NC7=CC=CC=C7N=C6O4)(F)F)C(C)(C)C
Isomeric SMILES	CC1(CC1)S(=O)(=O)NC(=O)[C@]2(C[C@H]2C(F)F)NC(=O)[C@@H]3C[C@@H]4CN3C(=O)[C@@H](NC(=O)O[C@@H]5CCC[C@H]5OC/C=C/C(C6=NC7=CC=CC=C7N=C6O4)(F)F)C(C)(C)C
Molecular Weight	838.87
Reaxy-Rn	40672945
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=40672945&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Sensitivity	Hygroscopic
DMSO(mg / mL) Max Solubility	100
DMSO(mM) Max Solubility	119.207982166486
Water(mg / mL) Max Solubility	-1
Molecular Weight	838.900 g/mol
XLogP3	4.600
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	7
Exact Mass	838.298 Da
Monoisotopic Mass	838.298 Da
Topological Polar Surface Area	204.000 Å²
Heavy Atom Count	58
Formal Charge	0
Complexity	1760.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	1
Covalently-Bonded Unit Count	1

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